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Home > Nitro Compounds > 140614-02-4
140614-02-4 | 2H-1-Benzopyran-6-carbonitrile, 2,2-dimethyl-4-(3-nitro-1H-pyrrol-1-yl)-
CAS No: 140614-02-4 Catalog No: AG001CK8 MDL No:
Product Description
Catalog Number:
AG001CK8
Chemical Name:
2H-1-Benzopyran-6-carbonitrile, 2,2-dimethyl-4-(3-nitro-1H-pyrrol-1-yl)-
CAS Number:
140614-02-4
Molecular Formula:
C16H13N3O3
Molecular Weight:
295.2927
IUPAC Name:
2,2-dimethyl-4-(3-nitropyrrol-1-yl)chromene-6-carbonitrile
InChI:
InChI=1S/C16H13N3O3/c1-16(2)8-14(18-6-5-12(10-18)19(20)21)13-7-11(9-17)3-4-15(13)22-16/h3-8,10H,1-2H3
InChI Key:
QDTSNMWCNDOQRY-UHFFFAOYSA-N
SMILES:
N#Cc1ccc2c(c1)C(=CC(O2)(C)C)n1ccc(c1)[N+](=O)[O-]
Properties
Complexity:
543
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.096g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
295.298g/mol
Monoisotopic Mass:
295.096g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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